3-[(2R)-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-olate

• ChemBase ID: 82480
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: O=C1CC[C@@H](N1C)c1c[n+](ccc1)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)[C@H]1CCC(=O)N1C
• InChI: InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m1/s1
• InChIKey: CIPULDKLIIVIER-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[(2R)-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-olate
• Synonyms: (5S)-1-Methyl-5-(1-oxidopyridin-3-yl)pyrrolidin-2-one; (S)-Cotinine N-Oxide

Database IDs

• CAS Number: 36508-80-2
• MDL Number: MFCD13176618
• PubChem SID: 162069599
• PubChem CID: 71299466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0495306
• LogD (pH = 7.4): -1.0495225
• Log P: -1.0495224
• Molar Refractivity: 52.97 cm^3
• Polarizability: 19.596342 Å^3
• Polar Surface Area: 45.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-117°C

Safety Information

• Storage Warning: Toxic/Store below -5°C/Moisture Sensitive

DETAILS

Apollo Scientific Ltd - OR2520

A metabolite of nicotine in humans.